CID 158860959

C38H70N2O5Si2 — CID 158860959

IUPAC—
SMILESCCC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)CCCOC#N)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)CCCOC#N)[C@]12C.[3H][3H].[H][3H]
InChIInChI=1S/C38H66N2O5Si2.2H2/c1-9-30(41)14-12-28(2)33-16-17-34-32-15-13-29-24-31(44-46(5,6)22-10-20-42-26-39)18-19-37(29,3)35(32)25-36(38(33,34)4)45-47(7,8)23-11-21-43-27-40;;/h28-29,31-36H,9-25H2,1-8H3;2*1H/t28-,29-,31-,32+,33-,34+,35+,36+,37+,38-;;/m1../s1/i;1+2T;1+2
InChIKeyJAQLAFDXTMYJHP-UJOOXBDESA-N
MW697.18 g/mol
LogP10.10
Rot. Bonds17

About CID 158860959

CID 158860959 (PubChem CID 158860959) has the molecular formula C38H70N2O5Si2 and a molecular weight of 697.18 g/mol.

Molecular Properties

Compound NameCID 158860959
PubChem CID158860959
Molecular FormulaC38H70N2O5Si2
Molecular Weight697.18 g/mol
Exact Mass696.51
IUPAC Name—
SMILESCCC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)CCCOC#N)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)CCCOC#N)[C@]12C.[3H][3H].[H][3H]
InChIInChI=1S/C38H66N2O5Si2.2H2/c1-9-30(41)14-12-28(2)33-16-17-34-32-15-13-29-24-31(44-46(5,6)22-10-20-42-26-39)18-19-37(29,3)35(32)25-36(38(33,34)4)45-47(7,8)23-11-21-43-27-40;;/h28-29,31-36H,9-25H2,1-8H3;2*1H/t28-,29-,31-,32+,33-,34+,35+,36+,37+,38-;;/m1../s1/i;1+2T;1+2
InChIKeyJAQLAFDXTMYJHP-UJOOXBDESA-N
XLogP10.10
TPSA101.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.18
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

trimethylsilyl 4-[(3R,5S,12S)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6430615
methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91751894
[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 102231266
methyl 4-[(3S,5R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6430348
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 101392804
(4R)-4-[(3R,5R,8R,10S,13R,14S,17R)-3-acetyloxy-12-tert-butylperoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53307111
[12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 5112666
methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 133145226
methyl (4R)-4-[(3R,5R,8R,9R,10S,12S,13R,14R,17S)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124915631
4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 125031902
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(2-chlorosulfonylethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 74539242
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;dihydrate
CID 140609402

Frequently Asked Questions

What is the IUPAC name of CID 158860959?
The IUPAC name of CID 158860959 (CID 158860959) is not available.
What is the SMILES notation for CID 158860959?
The canonical SMILES for CID 158860959 is CCC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)CCCOC#N)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)CCCOC#N)[C@]12C.[3H][3H].[H][3H].
What is the InChIKey of CID 158860959?
The InChIKey is JAQLAFDXTMYJHP-UJOOXBDESA-N. The full InChI is InChI=1S/C38H66N2O5Si2.2H2/c1-9-30(41)14-12-28(2)33-16-17-34-32-15-13-29-24-31(44-46(5,6)22-10-20-42-26-39)18-19-37(29,3)35(32)25-36(38(33,34)4)45-47(7,8)23-11-21-43-27-40;;/h28-29,31-36H,9-25H2,1-8H3;2*1H/t28-,29-,31-,32+,33-,34+,35+,36+,37+,38-;;/m1../s1/i;1+2T;1+2.
What are the key properties of CID 158860959?
CID 158860959 has a molecular weight of 697.18 g/mol, XLogP of 10.10, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158860959 is sourced from PubChem (CID 158860959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).